GENERAL INFO

Title: 000189187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 5 O 6 P 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1608.98555902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5182 4.9565 -0.0209 4.9836

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.0316 -151.8009 -160.7612 10.9146 8.0744 -0.1891

JOB |

Energies

Energy Value Units
SCF Done: -1608.98557448 Eh
Zero-point correction 0.329361 Eh
Thermal correction to Energy 0.354621 Eh
Thermal correction to Enthalpy 0.355565 Eh
Thermal correction to Gibbs Free Energy 0.268656 Eh
Sum of electronic and zero-point Energies -1608.656213 Eh
Sum of electronic and thermal Energies -1608.630954 Eh
Sum of electronic and thermal Enthalpies -1608.630010 Eh
Sum of electronic and thermal Free Energies -1608.716918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5586 -4.8967 0.7389 4.9835

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.8860 -152.6857 -160.3003 -12.8663 -5.2137 -0.9592

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